2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one

C9H5ClFN3OS — CID 79734047

IUPAC2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(Sc2ncc(Cl)cc2F)[nH]1
InChIInChI=1S/C9H5ClFN3OS/c10-5-3-6(11)8(13-4-5)16-9-12-2-1-7(15)14-9/h1-4H,(H,12,14,15)
InChIKeyFIQCPCSGYSERAC-UHFFFAOYSA-N
MW257.68 g/mol
LogP2.11
Rot. Bonds2

About 2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one

2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one (PubChem CID 79734047) has the molecular formula C9H5ClFN3OS and a molecular weight of 257.68 g/mol. Its IUPAC name is 2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
PubChem CID79734047
Molecular FormulaC9H5ClFN3OS
Molecular Weight257.68 g/mol
Exact Mass256.98
IUPAC Name2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(Sc2ncc(Cl)cc2F)[nH]1
InChIInChI=1S/C9H5ClFN3OS/c10-5-3-6(11)8(13-4-5)16-9-12-2-1-7(15)14-9/h1-4H,(H,12,14,15)
InChIKeyFIQCPCSGYSERAC-UHFFFAOYSA-N
XLogP2.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one (CID 79734047) is 2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one is O=c1ccnc(Sc2ncc(Cl)cc2F)[nH]1.
What is the InChIKey of 2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one?
The InChIKey is FIQCPCSGYSERAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFN3OS/c10-5-3-6(11)8(13-4-5)16-9-12-2-1-7(15)14-9/h1-4H,(H,12,14,15).
What are the key properties of 2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one?
2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one has a molecular weight of 257.68 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 79734047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).